#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:26:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180139 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/36/7103679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7103679
loop_
_publ_author_name
J.Qi
'Hong-Xia Ma'
'Xian-Jun Li'
'Zhong-Yuan Zhou'
M.C.K.Chio
'Albert S. C. Chan'
'Qi-Yun Yang'
_publ_section_title
;
Synthesis and Characterization of Cobalt (=A2=BB) 
Complexes Containing 2-Pyridinecarboxamide Ligands and Their 
Application in Catalytic Oxidation of Ethylbenzene with Dioxygen
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b301963b
_journal_year                    2003
_chemical_formula_sum            'C39 H35 Co N6 O7'
_chemical_formula_weight         758.66
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.860(3)
_cell_angle_beta                 108.441(4)
_cell_angle_gamma                105.191(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0802(16)
_cell_length_b                   13.104(2)
_cell_length_c                   14.813(2)
_cell_measurement_reflns_used    2781
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1739.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.1136
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11760
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.8971
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                4363
_reflns_number_total             7906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301963b.txt
_cod_data_source_block           q9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25668(5) 0.35843(3) 0.19860(3) 0.02863(13) Uani 1 1 d . . .
O1 O -0.1624(2) 0.3258(2) 0.04318(16) 0.0549(7) Uani 1 1 d . . .
O2 O 0.0287(3) 0.2266(2) -0.30577(16) 0.0591(8) Uani 1 1 d . . .
O3 O 0.6706(3) 0.52187(19) 0.39011(17) 0.0562(7) Uani 1 1 d . . .
O4 O 0.6639(3) 0.1075(2) 0.51973(17) 0.0642(8) Uani 1 1 d . . .
O5 O 0.2064(3) 0.04382(19) 0.11452(19) 0.0602(8) Uani 1 1 d . . .
O6 O -0.2432(2) -0.01911(19) 0.31431(16) 0.0514(7) Uani 1 1 d . . .
N1 N 0.1337(3) 0.38480(19) 0.26842(18) 0.0301(6) Uani 1 1 d . . .
N2 N 0.0830(3) 0.3409(2) 0.08507(17) 0.0300(6) Uani 1 1 d . . .
N3 N 0.3359(3) 0.51543(19) 0.21343(16) 0.0282(6) Uani 1 1 d . . .
N4 N 0.4404(3) 0.3907(2) 0.31485(17) 0.0309(6) Uani 1 1 d . . .
N5 N 0.3606(3) 0.3194(2) 0.11795(16) 0.0298(6) Uani 1 1 d . . .
N6 N 0.1900(3) 0.20335(19) 0.18750(17) 0.0304(6) Uani 1 1 d . . .
C1 C 0.1693(4) 0.4131(3) 0.3657(2) 0.0367(8) Uani 1 1 d . . .
H1 H 0.2669 0.4277 0.4068 0.044 Uiso 1 1 calc R . .
C2 C 0.0673(4) 0.4214(3) 0.4068(2) 0.0463(10) Uani 1 1 d . . .
H2 H 0.0962 0.4413 0.4746 0.056 Uiso 1 1 calc R . .
C3 C -0.0765(4) 0.4005(3) 0.3483(2) 0.0462(10) Uani 1 1 d . . .
H3 H -0.1475 0.4041 0.3753 0.055 Uiso 1 1 calc R . .
C4 C -0.1136(4) 0.3740(3) 0.2483(2) 0.0435(9) Uani 1 1 d . . .
H4 H -0.2103 0.3609 0.2065 0.052 Uiso 1 1 calc R . .
C5 C -0.0076(3) 0.3668(2) 0.2105(2) 0.0315(8) Uani 1 1 d . . .
C6 C -0.0377(4) 0.3408(3) 0.1025(2) 0.0359(8) Uani 1 1 d . . .
C7 C 0.0694(3) 0.3132(2) -0.0155(2) 0.0298(8) Uani 1 1 d . . .
C8 C 0.1039(4) 0.3937(3) -0.0632(2) 0.0404(9) Uani 1 1 d . . .
H8 H 0.1350 0.4664 -0.0302 0.048 Uiso 1 1 calc R . .
C9 C 0.0929(4) 0.3674(3) -0.1601(2) 0.0445(10) Uani 1 1 d . . .
H9 H 0.1182 0.4224 -0.1911 0.053 Uiso 1 1 calc R . .
C10 C 0.0445(4) 0.2600(3) -0.2101(2) 0.0408(9) Uani 1 1 d . . .
C11 C 0.0095(4) 0.1792(3) -0.1633(2) 0.0471(10) Uani 1 1 d . . .
H11 H -0.0227 0.1065 -0.1969 0.057 Uiso 1 1 calc R . .
C12 C 0.0217(4) 0.2049(3) -0.0668(2) 0.0407(9) Uani 1 1 d . . .
H12 H -0.0021 0.1494 -0.0358 0.049 Uiso 1 1 calc R . .
C13 C 0.0180(4) 0.3026(3) -0.3647(2) 0.0679(13) Uani 1 1 d . . .
H13A H -0.0558 0.3339 -0.3587 0.102 Uiso 1 1 calc R . .
H13B H -0.0093 0.2663 -0.4319 0.102 Uiso 1 1 calc R . .
H13C H 0.1117 0.3591 -0.3435 0.102 Uiso 1 1 calc R . .
C14 C 0.2694(4) 0.5797(3) 0.1673(2) 0.0350(8) Uani 1 1 d . . .
H14 H 0.1699 0.5503 0.1271 0.042 Uiso 1 1 calc R . .
C15 C 0.3417(4) 0.6872(3) 0.1767(2) 0.0430(9) Uani 1 1 d . . .
H15 H 0.2914 0.7302 0.1451 0.052 Uiso 1 1 calc R . .
C16 C 0.4903(4) 0.7306(3) 0.2339(2) 0.0493(10) Uani 1 1 d . . .
H16 H 0.5436 0.8018 0.2378 0.059 Uiso 1 1 calc R . .
C17 C 0.5576(4) 0.6669(3) 0.2845(2) 0.0448(10) Uani 1 1 d . . .
H17 H 0.6568 0.6955 0.3253 0.054 Uiso 1 1 calc R . .
C18 C 0.4788(3) 0.5605(3) 0.2751(2) 0.0343(8) Uani 1 1 d . . .
C19 C 0.5405(4) 0.4883(3) 0.3318(2) 0.0356(8) Uani 1 1 d . . .
C20 C 0.4940(3) 0.3169(3) 0.3674(2) 0.0321(8) Uani 1 1 d . . .
C21 C 0.5512(4) 0.2448(3) 0.3294(2) 0.0459(9) Uani 1 1 d . . .
H21 H 0.5526 0.2422 0.2666 0.055 Uiso 1 1 calc R . .
C22 C 0.6061(4) 0.1768(3) 0.3811(3) 0.0543(10) Uani 1 1 d . . .
H22 H 0.6441 0.1289 0.3534 0.065 Uiso 1 1 calc R . .
C23 C 0.6055(4) 0.1787(3) 0.4739(3) 0.0432(9) Uani 1 1 d . . .
C24 C 0.5510(4) 0.2503(3) 0.5141(2) 0.0451(9) Uani 1 1 d . . .
H24 H 0.5517 0.2533 0.5774 0.054 Uiso 1 1 calc R . .
C25 C 0.4944(4) 0.3187(3) 0.4607(2) 0.0421(9) Uani 1 1 d . . .
H25 H 0.4561 0.3665 0.4883 0.050 Uiso 1 1 calc R . .
C26 C 0.6600(4) 0.1027(3) 0.6147(3) 0.0673(13) Uani 1 1 d . . .
H26A H 0.7212 0.1711 0.6603 0.101 Uiso 1 1 calc R . .
H26B H 0.6960 0.0457 0.6357 0.101 Uiso 1 1 calc R . .
H26C H 0.5601 0.0882 0.6118 0.101 Uiso 1 1 calc R . .
C27 C 0.4500(3) 0.3839(3) 0.0839(2) 0.0393(9) Uani 1 1 d . . .
H27 H 0.4649 0.4583 0.0985 0.047 Uiso 1 1 calc R . .
C28 C 0.5206(4) 0.3459(3) 0.0285(2) 0.0497(10) Uani 1 1 d . . .
H28 H 0.5819 0.3938 0.0063 0.060 Uiso 1 1 calc R . .
C29 C 0.4999(4) 0.2357(3) 0.0060(3) 0.0578(11) Uani 1 1 d . . .
H29 H 0.5474 0.2079 -0.0310 0.069 Uiso 1 1 calc R . .
C30 C 0.4074(4) 0.1684(3) 0.0397(2) 0.0480(10) Uani 1 1 d . . .
H30 H 0.3913 0.0938 0.0254 0.058 Uiso 1 1 calc R . .
C31 C 0.3389(3) 0.2107(3) 0.0945(2) 0.0348(8) Uani 1 1 d . . .
C32 C 0.2373(4) 0.1436(3) 0.1338(2) 0.0391(9) Uani 1 1 d . . .
C33 C 0.0808(4) 0.1474(2) 0.2219(2) 0.0323(8) Uani 1 1 d . . .
C34 C 0.1185(4) 0.1367(3) 0.3157(2) 0.0451(10) Uani 1 1 d . . .
H34 H 0.2167 0.1667 0.3581 0.054 Uiso 1 1 calc R . .
C35 C 0.0144(4) 0.0821(3) 0.3494(2) 0.0540(11) Uani 1 1 d . . .
H35 H 0.0430 0.0757 0.4140 0.065 Uiso 1 1 calc R . .
C36 C -0.1316(4) 0.0370(3) 0.2881(2) 0.0364(8) Uani 1 1 d . . .
C37 C -0.1699(4) 0.0485(3) 0.1945(2) 0.0469(10) Uani 1 1 d . . .
H37 H -0.2686 0.0202 0.1529 0.056 Uiso 1 1 calc R . .
C38 C -0.0668(4) 0.1006(3) 0.1602(2) 0.0457(10) Uani 1 1 d . . .
H38 H -0.0954 0.1049 0.0951 0.055 Uiso 1 1 calc R . .
C39 C -0.1997(4) -0.0443(3) 0.4072(2) 0.0557(11) Uani 1 1 d . . .
H39A H -0.1338 -0.0859 0.4098 0.084 Uiso 1 1 calc R . .
H39B H -0.2856 -0.0859 0.4170 0.084 Uiso 1 1 calc R . .
H39C H -0.1504 0.0220 0.4577 0.084 Uiso 1 1 calc R . .
O1W O 0.6088(6) 0.0758(4) -0.1204(5) 0.248(3) Uani 1 1 d . . .
H1WA H 0.5782 0.0134 -0.1097 0.297 Uiso 1 1 d R . .
H1WB H 0.6830 0.0787 -0.1369 0.297 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N5 173.56(10) . . ?
N1 Co1 N6 92.90(11) . . ?
N5 Co1 N6 82.95(11) . . ?
N1 Co1 N2 82.89(11) . . ?
N5 Co1 N2 92.12(10) . . ?
N6 Co1 N2 89.59(10) . . ?
N1 Co1 N3 88.97(10) . . ?
N5 Co1 N3 95.42(10) . . ?
N6 Co1 N3 176.68(11) . . ?
N2 Co1 N3 93.37(10) . . ?
N1 Co1 N4 97.10(10) . . ?
N5 Co1 N4 88.23(10) . . ?
N6 Co1 N4 95.62(10) . . ?
N2 Co1 N4 174.79(11) . . ?
N3 Co1 N4 81.42(10) . . ?
C10 O2 C13 117.6(3) . . ?
C23 O4 C26 118.0(3) . . ?
C36 O6 C39 116.3(3) . . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Co1 128.2(2) . . ?
C5 N1 Co1 114.1(2) . . ?
C6 N2 C7 117.7(3) . . ?
C6 N2 Co1 116.0(2) . . ?
C7 N2 Co1 125.7(2) . . ?
C14 N3 C18 118.0(3) . . ?
C14 N3 Co1 128.2(2) . . ?
C18 N3 Co1 113.6(2) . . ?
C19 N4 C20 115.2(3) . . ?
C19 N4 Co1 114.3(2) . . ?
C20 N4 Co1 128.6(2) . . ?
C27 N5 C31 117.4(3) . . ?
C27 N5 Co1 128.9(2) . . ?
C31 N5 Co1 113.7(2) . . ?
C32 N6 C33 117.5(3) . . ?
C32 N6 Co1 116.4(2) . . ?
C33 N6 Co1 125.6(2) . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.0(3) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 114.7(3) . . ?
C4 C5 C6 123.3(3) . . ?
O1 C6 N2 128.4(3) . . ?
O1 C6 C5 119.9(3) . . ?
N2 C6 C5 111.6(3) . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 N2 120.5(3) . . ?
C12 C7 N2 120.9(3) . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
O2 C10 C11 116.3(3) . . ?
O2 C10 C9 124.1(3) . . ?
C11 C10 C9 119.6(3) . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 122.7(3) . . ?
N3 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N3 C18 C17 121.3(3) . . ?
N3 C18 C19 115.2(3) . . ?
C17 C18 C19 123.4(3) . . ?
O3 C19 N4 127.0(3) . . ?
O3 C19 C18 120.2(3) . . ?
N4 C19 C18 112.7(3) . . ?
C21 C20 C25 117.4(3) . . ?
C21 C20 N4 122.2(3) . . ?
C25 C20 N4 120.3(3) . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 O4 125.1(3) . . ?
C22 C23 O4 115.7(3) . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 121.1(3) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 123.3(3) . . ?
N5 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 118.2(4) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
N5 C31 C30 121.7(3) . . ?
N5 C31 C32 114.6(3) . . ?
C30 C31 C32 123.7(3) . . ?
O5 C32 N6 127.7(3) . . ?
O5 C32 C31 120.0(3) . . ?
N6 C32 C31 112.3(3) . . ?
C34 C33 C38 117.8(3) . . ?
C34 C33 N6 120.9(3) . . ?
C38 C33 N6 121.2(3) . . ?
C33 C34 C35 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 O6 116.8(3) . . ?
C37 C36 C35 118.3(3) . . ?
O6 C36 C35 124.9(3) . . ?
C36 C37 C38 121.5(3) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C33 120.5(3) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
O6 C39 H39A 109.5 . . ?
O6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H1WA O1W H1WB 108.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.914(3) . ?
Co1 N5 1.922(3) . ?
Co1 N6 1.932(2) . ?
Co1 N2 1.940(2) . ?
Co1 N3 1.955(2) . ?
Co1 N4 1.986(2) . ?
O1 C6 1.231(3) . ?
O2 C10 1.369(3) . ?
O2 C13 1.413(4) . ?
O3 C19 1.240(3) . ?
O4 C23 1.374(4) . ?
O4 C26 1.429(4) . ?
O5 C32 1.232(4) . ?
O6 C36 1.369(3) . ?
O6 C39 1.419(4) . ?
N1 C1 1.342(3) . ?
N1 C5 1.347(4) . ?
N2 C6 1.322(4) . ?
N2 C7 1.438(4) . ?
N3 C14 1.339(4) . ?
N3 C18 1.353(3) . ?
N4 C19 1.340(4) . ?
N4 C20 1.430(4) . ?
N5 C27 1.336(4) . ?
N5 C31 1.361(4) . ?
N6 C32 1.318(4) . ?
N6 C33 1.430(4) . ?
C1 C2 1.369(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.502(4) . ?
C7 C8 1.378(4) . ?
C7 C12 1.393(4) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(4) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.370(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.477(4) . ?
C20 C21 1.374(4) . ?
C20 C25 1.378(4) . ?
C21 C22 1.365(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(5) . ?
C24 C25 1.390(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.368(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.485(4) . ?
C33 C34 1.356(4) . ?
C33 C38 1.390(4) . ?
C34 C35 1.378(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.358(4) . ?
C37 C38 1.365(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8501 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O5 0.85 2.19 2.720(5) 120.6 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Co1 N1 C1 144.3(9) . . . . ?
N6 Co1 N1 C1 94.5(3) . . . . ?
N2 Co1 N1 C1 -176.2(3) . . . . ?
N3 Co1 N1 C1 -82.7(3) . . . . ?
N4 Co1 N1 C1 -1.5(3) . . . . ?
N5 Co1 N1 C5 -32.3(11) . . . . ?
N6 Co1 N1 C5 -82.0(2) . . . . ?
N2 Co1 N1 C5 7.2(2) . . . . ?
N3 Co1 N1 C5 100.8(2) . . . . ?
N4 Co1 N1 C5 -178.0(2) . . . . ?
N1 Co1 N2 C6 -7.6(2) . . . . ?
N5 Co1 N2 C6 168.3(2) . . . . ?
N6 Co1 N2 C6 85.4(2) . . . . ?
N3 Co1 N2 C6 -96.1(2) . . . . ?
N4 Co1 N2 C6 -97.9(12) . . . . ?
N1 Co1 N2 C7 -178.4(2) . . . . ?
N5 Co1 N2 C7 -2.5(2) . . . . ?
N6 Co1 N2 C7 -85.4(2) . . . . ?
N3 Co1 N2 C7 93.1(2) . . . . ?
N4 Co1 N2 C7 91.3(12) . . . . ?
N1 Co1 N3 C14 -73.1(3) . . . . ?
N5 Co1 N3 C14 102.2(3) . . . . ?
N6 Co1 N3 C14 162.5(17) . . . . ?
N2 Co1 N3 C14 9.7(3) . . . . ?
N4 Co1 N3 C14 -170.4(3) . . . . ?
N1 Co1 N3 C18 110.6(2) . . . . ?
N5 Co1 N3 C18 -74.1(2) . . . . ?
N6 Co1 N3 C18 -13.8(19) . . . . ?
N2 Co1 N3 C18 -166.6(2) . . . . ?
N4 Co1 N3 C18 13.2(2) . . . . ?
N1 Co1 N4 C19 -103.0(2) . . . . ?
N5 Co1 N4 C19 80.7(2) . . . . ?
N6 Co1 N4 C19 163.4(2) . . . . ?
N2 Co1 N4 C19 -13.3(13) . . . . ?
N3 Co1 N4 C19 -15.1(2) . . . . ?
N1 Co1 N4 C20 93.3(3) . . . . ?
N5 Co1 N4 C20 -83.0(3) . . . . ?
N6 Co1 N4 C20 -0.3(3) . . . . ?
N2 Co1 N4 C20 -177.1(11) . . . . ?
N3 Co1 N4 C20 -178.8(3) . . . . ?
N1 Co1 N5 C27 130.4(9) . . . . ?
N6 Co1 N5 C27 -179.5(3) . . . . ?
N2 Co1 N5 C27 91.2(3) . . . . ?
N3 Co1 N5 C27 -2.4(3) . . . . ?
N4 Co1 N5 C27 -83.6(3) . . . . ?
N1 Co1 N5 C31 -50.3(11) . . . . ?
N6 Co1 N5 C31 -0.2(2) . . . . ?
N2 Co1 N5 C31 -89.5(2) . . . . ?
N3 Co1 N5 C31 176.9(2) . . . . ?
N4 Co1 N5 C31 95.7(2) . . . . ?
N1 Co1 N6 C32 174.0(2) . . . . ?
N5 Co1 N6 C32 -1.0(2) . . . . ?
N2 Co1 N6 C32 91.2(2) . . . . ?
N3 Co1 N6 C32 -61.7(19) . . . . ?
N4 Co1 N6 C32 -88.5(2) . . . . ?
N1 Co1 N6 C33 2.2(2) . . . . ?
N5 Co1 N6 C33 -172.8(2) . . . . ?
N2 Co1 N6 C33 -80.6(2) . . . . ?
N3 Co1 N6 C33 126.5(18) . . . . ?
N4 Co1 N6 C33 99.7(2) . . . . ?
C5 N1 C1 C2 1.6(5) . . . . ?
Co1 N1 C1 C2 -174.8(3) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C1 N1 C5 C4 -1.7(5) . . . . ?
Co1 N1 C5 C4 175.2(3) . . . . ?
C1 N1 C5 C6 177.1(3) . . . . ?
Co1 N1 C5 C6 -5.9(3) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 -178.6(3) . . . . ?
C7 N2 C6 O1 -4.5(5) . . . . ?
Co1 N2 C6 O1 -176.1(3) . . . . ?
C7 N2 C6 C5 177.7(3) . . . . ?
Co1 N2 C6 C5 6.1(3) . . . . ?
N1 C5 C6 O1 -178.1(3) . . . . ?
C4 C5 C6 O1 0.7(5) . . . . ?
N1 C5 C6 N2 -0.1(4) . . . . ?
C4 C5 C6 N2 178.7(3) . . . . ?
C6 N2 C7 C8 97.4(4) . . . . ?
Co1 N2 C7 C8 -91.9(3) . . . . ?
C6 N2 C7 C12 -82.8(4) . . . . ?
Co1 N2 C7 C12 87.8(3) . . . . ?
C12 C7 C8 C9 -0.7(5) . . . . ?
N2 C7 C8 C9 179.1(3) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C13 O2 C10 C11 160.6(3) . . . . ?
C13 O2 C10 C9 -19.6(5) . . . . ?
C8 C9 C10 O2 179.2(3) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
O2 C10 C11 C12 -179.9(3) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C7 0.2(6) . . . . ?
C8 C7 C12 C11 0.0(5) . . . . ?
N2 C7 C12 C11 -179.8(3) . . . . ?
C18 N3 C14 C15 2.9(5) . . . . ?
Co1 N3 C14 C15 -173.3(2) . . . . ?
N3 C14 C15 C16 1.9(5) . . . . ?
C14 C15 C16 C17 -4.5(5) . . . . ?
C15 C16 C17 C18 2.4(5) . . . . ?
C14 N3 C18 C17 -5.1(4) . . . . ?
Co1 N3 C18 C17 171.6(3) . . . . ?
C14 N3 C18 C19 173.5(3) . . . . ?
Co1 N3 C18 C19 -9.7(3) . . . . ?
C16 C17 C18 N3 2.5(5) . . . . ?
C16 C17 C18 C19 -176.0(3) . . . . ?
C20 N4 C19 O3 -3.1(5) . . . . ?
Co1 N4 C19 O3 -169.1(3) . . . . ?
C20 N4 C19 C18 179.6(3) . . . . ?
Co1 N4 C19 C18 13.6(3) . . . . ?
N3 C18 C19 O3 179.8(3) . . . . ?
C17 C18 C19 O3 -1.5(5) . . . . ?
N3 C18 C19 N4 -2.7(4) . . . . ?
C17 C18 C19 N4 176.0(3) . . . . ?
C19 N4 C20 C21 -91.1(4) . . . . ?
Co1 N4 C20 C21 72.4(4) . . . . ?
C19 N4 C20 C25 86.6(4) . . . . ?
Co1 N4 C20 C25 -109.8(3) . . . . ?
C25 C20 C21 C22 0.3(5) . . . . ?
N4 C20 C21 C22 178.1(3) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C21 C22 C23 O4 -179.7(3) . . . . ?
C26 O4 C23 C24 3.9(5) . . . . ?
C26 O4 C23 C22 -177.3(3) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
O4 C23 C24 C25 180.0(3) . . . . ?
C21 C20 C25 C24 0.2(5) . . . . ?
N4 C20 C25 C24 -177.7(3) . . . . ?
C23 C24 C25 C20 -0.9(5) . . . . ?
C31 N5 C27 C28 -0.9(4) . . . . ?
Co1 N5 C27 C28 178.4(2) . . . . ?
N5 C27 C28 C29 0.0(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C27 N5 C31 C30 1.2(4) . . . . ?
Co1 N5 C31 C30 -178.2(2) . . . . ?
C27 N5 C31 C32 -179.4(3) . . . . ?
Co1 N5 C31 C32 1.2(3) . . . . ?
C29 C30 C31 N5 -0.6(5) . . . . ?
C29 C30 C31 C32 180.0(3) . . . . ?
C33 N6 C32 O5 -5.5(5) . . . . ?
Co1 N6 C32 O5 -178.0(3) . . . . ?
C33 N6 C32 C31 174.4(3) . . . . ?
Co1 N6 C32 C31 1.9(3) . . . . ?
N5 C31 C32 O5 177.8(3) . . . . ?
C30 C31 C32 O5 -2.7(5) . . . . ?
N5 C31 C32 N6 -2.0(4) . . . . ?
C30 C31 C32 N6 177.4(3) . . . . ?
C32 N6 C33 C34 101.6(4) . . . . ?
Co1 N6 C33 C34 -86.7(4) . . . . ?
C32 N6 C33 C38 -77.2(4) . . . . ?
Co1 N6 C33 C38 94.5(3) . . . . ?
C38 C33 C34 C35 -0.6(5) . . . . ?
N6 C33 C34 C35 -179.4(3) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C39 O6 C36 C37 171.3(3) . . . . ?
C39 O6 C36 C35 -8.9(5) . . . . ?
C34 C35 C36 C37 -0.5(5) . . . . ?
C34 C35 C36 O6 179.7(3) . . . . ?
O6 C36 C37 C38 -178.4(3) . . . . ?
C35 C36 C37 C38 1.8(5) . . . . ?
C36 C37 C38 C33 -2.5(6) . . . . ?
C34 C33 C38 C37 1.9(5) . . . . ?
N6 C33 C38 C37 -179.3(3) . . . . ?
